221493 -OEChem-10051719593D 69 72 0 1 0 0 0 0 0999 V2000 -0.3172 -1.7887 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 2.1741 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -1.1584 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 -1.1438 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 0.9117 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -0.0179 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0922 1.0482 -0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2311 1.0707 0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9101 -0.3361 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2789 -0.3863 1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2842 0.2970 -0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 -1.4136 0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9318 -1.4897 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 0.7504 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9284 2.3261 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 2.2013 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3379 1.8420 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 2.1370 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.7515 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.1791 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -0.3370 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7888 0.4569 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -0.2018 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -2.0152 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.9026 -0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 0.1046 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -1.8617 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -0.5432 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6395 -0.1517 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 0.7994 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.2744 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.5010 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -0.0217 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -2.1924 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -2.4465 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -1.5099 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.8043 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 3.0382 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 2.8329 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 3.1712 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 2.2443 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 2.2057 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 2.4407 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 2.8735 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -2.5832 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.7764 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.6148 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 0.1598 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 1.1298 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 0.0058 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 0.4873 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 1.2363 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -0.1557 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 0.7148 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -1.0402 3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -2.9746 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 -2.1258 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -0.8946 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.6821 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 1.1937 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -0.1475 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.2718 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -2.2626 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -2.1806 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -2.3708 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -2.0212 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -0.1828 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -1.6299 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7737 -0.8982 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > DB02659 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHQCQFFYRZLCQQ-OELDTZBJSA-N/SDF?record_type=3d > [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C > InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 > BHQCQFFYRZLCQQ-OELDTZBJSA-N > C24H40O5 > 408.5714 > 408.28757439 > 5 > 69 > -0.9970234125238666 > 47.050943062586015 > 1 > 4 > 0 > 1 > (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 2.26 > 2.482494456666666 > -3.74 > 0 > -1 > 4 > -1 > 18.2963399055959 > 4.475012423758966 > -0.15944265438213734 > 97.99 > 110.78929999999997 > 4 > 1 > 7.38e-02 g/l > tetrahydrofolic acid > 0 $$$$